! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "WATER"
end
*xyz 0 1
S    1.8784894323  -0.9992126456   1.5374569159
O    1.9047800485   0.1853604976   2.3661797942
O    2.4408813416  -2.2298281988   2.0441833231
O    1.5751807976   2.4623634176  -1.6197197432
O    0.5019987921   1.5040377175   0.0970262453
O    0.7053656814  -2.9069710662  -0.3273254583
O   -2.8402836368   1.6931111944   2.0486201899
O   -5.1924722761   0.1311315555  -1.6334635357
N    3.6406503230  -1.3382071939  -0.5608664341
N    0.2880128097  -1.2324753771   1.1479368487
N    4.0698890306  -0.7777277950  -1.6829577522
N   -1.3359878641  -1.9424482037  -0.3555568628
N   -2.0890874142  -0.1366987203   0.8976573233
N   -3.2674818841  -0.9222277390  -0.9900192831
C    2.6429362902  -0.6241822108  -0.0079258667
C    2.4173581318   0.4715455108  -0.8308323135
C    3.3486675753   0.3088256779  -1.8613293738
C    4.2542635418  -2.5870194749  -0.1375185010
C    1.3989900434   1.5183828677  -0.7088926502
C   -0.0624597253  -2.0842316467   0.1288304471
C    0.6207716815   3.5403689254  -1.6753013747
C   -2.2678201880  -0.9469632290  -0.1292248223
C    0.8668725016   4.5864162450  -0.6148760834
C   -2.9811785624   0.8365236771   1.0518246427
C   -4.1617097054   0.0402786404  -0.8103372473
C   -4.0689875436   0.9808781561   0.2082819596
C   -1.7335083462   1.5506584788   2.9384245263
C   -5.3115286827  -0.8044312220  -2.7035091525
H    3.5127189698   0.9355355885  -2.7226650693
H   -0.3856061549  -0.4877332334   1.3851787415
H    4.9656156128  -2.8587343366  -0.9089821909
H    3.5083203504  -3.3698943482  -0.0487802365
H    4.7825220681  -2.4652518976   0.8027823475
H   -0.3922547255   3.1410634749  -1.6146267698
H    0.7553017868   3.9639807167  -2.6683480992
H    0.6762224559   4.2139491213   0.3899094349
H    1.8870941356   4.9669729039  -0.6601293189
H    0.1928952785   5.4251535462  -0.7913499746
H   -4.7969866618   1.7681987041   0.3358297723
H   -1.7384873357   0.5818742401   3.4379346061
H   -0.7839165584   1.6970975773   2.4243553922
H   -1.8547710461   2.3324377932   3.6827840250
H   -4.4588151534  -0.7548213911  -3.3795198946
H   -5.4235846589  -1.8240146632  -2.3366047783
H   -6.2106191155  -0.5184011206  -3.2418293305
H   -1.5524633515  -2.5630082906  -1.1249431003
*